3-(2,4-dimethylphenoxy)-3-ethyl-2-oxo-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-1-azaspiro[3.5]nona-5,7-diene-6-carboxamide

C31H27Cl3N6O4 — CID 22896070

IUPAC3-(2,4-dimethylphenoxy)-3-ethyl-2-oxo-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-1-azaspiro[3.5]nona-5,7-diene-6-carboxamide
SMILESCCC1(Oc2ccc(C)cc2C)C(=O)NC12C=C(C(=O)NC1=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C1n1cccn1)C=CC2
InChIInChI=1S/C31H27Cl3N6O4/c1-4-31(44-23-9-8-17(2)13-18(23)3)29(43)37-30(31)10-5-7-19(16-30)27(41)36-26-25(39-12-6-11-35-39)28(42)40(38-26)24-21(33)14-20(32)15-22(24)34/h5-9,11-16,25H,4,10H2,1-3H3,(H,37,43)(H,36,38,41)
InChIKeyVVLBKPWRGBJHJA-UHFFFAOYSA-N
MW653.95 g/mol
LogP5.46
Rot. Bonds6

About 3-(2,4-dimethylphenoxy)-3-ethyl-2-oxo-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-1-azaspiro[3.5]nona-5,7-diene-6-carboxamide

3-(2,4-dimethylphenoxy)-3-ethyl-2-oxo-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-1-azaspiro[3.5]nona-5,7-diene-6-carboxamide (PubChem CID 22896070) has the molecular formula C31H27Cl3N6O4 and a molecular weight of 653.95 g/mol. Its IUPAC name is 3-(2,4-dimethylphenoxy)-3-ethyl-2-oxo-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-1-azaspiro[3.5]nona-5,7-diene-6-carboxamide.

Molecular Properties

Compound Name3-(2,4-dimethylphenoxy)-3-ethyl-2-oxo-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-1-azaspiro[3.5]nona-5,7-diene-6-carboxamide
PubChem CID22896070
Molecular FormulaC31H27Cl3N6O4
Molecular Weight653.95 g/mol
Exact Mass652.12
IUPAC Name3-(2,4-dimethylphenoxy)-3-ethyl-2-oxo-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-1-azaspiro[3.5]nona-5,7-diene-6-carboxamide
SMILESCCC1(Oc2ccc(C)cc2C)C(=O)NC12C=C(C(=O)NC1=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C1n1cccn1)C=CC2
InChIInChI=1S/C31H27Cl3N6O4/c1-4-31(44-23-9-8-17(2)13-18(23)3)29(43)37-30(31)10-5-7-19(16-30)27(41)36-26-25(39-12-6-11-35-39)28(42)40(38-26)24-21(33)14-20(32)15-22(24)34/h5-9,11-16,25H,4,10H2,1-3H3,(H,37,43)(H,36,38,41)
InChIKeyVVLBKPWRGBJHJA-UHFFFAOYSA-N
XLogP5.46
TPSA117.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.95
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenoxy)-3-ethyl-2-oxo-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-1-azaspiro[3.5]nona-5,7-diene-6-carboxamide?
The IUPAC name of 3-(2,4-dimethylphenoxy)-3-ethyl-2-oxo-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-1-azaspiro[3.5]nona-5,7-diene-6-carboxamide (CID 22896070) is 3-(2,4-dimethylphenoxy)-3-ethyl-2-oxo-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-1-azaspiro[3.5]nona-5,7-diene-6-carboxamide.
What is the SMILES notation for 3-(2,4-dimethylphenoxy)-3-ethyl-2-oxo-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-1-azaspiro[3.5]nona-5,7-diene-6-carboxamide?
The canonical SMILES for 3-(2,4-dimethylphenoxy)-3-ethyl-2-oxo-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-1-azaspiro[3.5]nona-5,7-diene-6-carboxamide is CCC1(Oc2ccc(C)cc2C)C(=O)NC12C=C(C(=O)NC1=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C1n1cccn1)C=CC2.
What is the InChIKey of 3-(2,4-dimethylphenoxy)-3-ethyl-2-oxo-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-1-azaspiro[3.5]nona-5,7-diene-6-carboxamide?
The InChIKey is VVLBKPWRGBJHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl3N6O4/c1-4-31(44-23-9-8-17(2)13-18(23)3)29(43)37-30(31)10-5-7-19(16-30)27(41)36-26-25(39-12-6-11-35-39)28(42)40(38-26)24-21(33)14-20(32)15-22(24)34/h5-9,11-16,25H,4,10H2,1-3H3,(H,37,43)(H,36,38,41).
What are the key properties of 3-(2,4-dimethylphenoxy)-3-ethyl-2-oxo-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-1-azaspiro[3.5]nona-5,7-diene-6-carboxamide?
3-(2,4-dimethylphenoxy)-3-ethyl-2-oxo-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-1-azaspiro[3.5]nona-5,7-diene-6-carboxamide has a molecular weight of 653.95 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenoxy)-3-ethyl-2-oxo-N-[5-oxo-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-1-azaspiro[3.5]nona-5,7-diene-6-carboxamide is sourced from PubChem (CID 22896070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).